(4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one

C23H21N5O2 — CID 144922938

IUPAC(4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC#Cc1ccc2[nH]nc(-c3cc(O[C@H](C)[C@H]4CNC(=O)C4)c4cn(C)nc4c3)c2c1
InChIInChI=1S/C23H21N5O2/c1-4-14-5-6-19-17(7-14)23(26-25-19)15-8-20-18(12-28(3)27-20)21(9-15)30-13(2)16-10-22(29)24-11-16/h1,5-9,12-13,16H,10-11H2,2-3H3,(H,24,29)(H,25,26)/t13-,16-/m1/s1
InChIKeyUVOPSMVCIQPAOE-CZUORRHYSA-N
MW399.45 g/mol
LogP3.00
Rot. Bonds4

About (4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 144922938) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID144922938
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name(4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC#Cc1ccc2[nH]nc(-c3cc(O[C@H](C)[C@H]4CNC(=O)C4)c4cn(C)nc4c3)c2c1
InChIInChI=1S/C23H21N5O2/c1-4-14-5-6-19-17(7-14)23(26-25-19)15-8-20-18(12-28(3)27-20)21(9-15)30-13(2)16-10-22(29)24-11-16/h1,5-9,12-13,16H,10-11H2,2-3H3,(H,24,29)(H,25,26)/t13-,16-/m1/s1
InChIKeyUVOPSMVCIQPAOE-CZUORRHYSA-N
XLogP3.00
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 144922938) is (4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one is C#Cc1ccc2[nH]nc(-c3cc(O[C@H](C)[C@H]4CNC(=O)C4)c4cn(C)nc4c3)c2c1.
What is the InChIKey of (4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is UVOPSMVCIQPAOE-CZUORRHYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-4-14-5-6-19-17(7-14)23(26-25-19)15-8-20-18(12-28(3)27-20)21(9-15)30-13(2)16-10-22(29)24-11-16/h1,5-9,12-13,16H,10-11H2,2-3H3,(H,24,29)(H,25,26)/t13-,16-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 399.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[6-(5-ethynyl-1H-indazol-3-yl)-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 144922938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).